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Fix multimer interface residue detection - #586

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Tanokri02 wants to merge 2 commits into
aqlaboratory:mainfrom
Tanokri02:fix/issue-539
Open

Fix multimer interface residue detection#586
Tanokri02 wants to merge 2 commits into
aqlaboratory:mainfrom
Tanokri02:fix/issue-539

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@Tanokri02

@Tanokri02 Tanokri02 commented Aug 10, 2026

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Summary

  • compare every valid atom pair when detecting inter-chain contacts
  • correctly detect contacts between different atom types
  • process residue pairs in chunks to limit peak memory usage

Problem

The previous implementation compared only atoms with matching atom, 37 indices, which could miss valid cross-atom interface contacts. Suggested solution in the issue would cause memory issues in large complexes

Validation

  • verified a regression case involving different atom indices
  • compared results against a full all-atom reference on randomized inputs
  • verified the modified file compiles successfully

Test Plan

  • Created a test suite for the function for future validation.
    Test with:
    python -m unittest tests.test_data_transforms.TestDataTransforms.test_get_interface_residues -v
    Fixes Bug in interface detection? #539

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Bug in interface detection?

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